The CP2K project : input section PAIR_POTENTIAL

Section PAIR_POTENTIAL

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%PROPERTIES%LINRES%EPR%PRINT%G_TENSOR%XC%VDW_POTENTIAL%PAIR_POTENTIAL.

Information on the pair potential to calculate dispersion. This section can be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

R_CUTOFF
R_CUTOFF 12.0
Range of potential. The cutoff will be 2 times this value
This optional keyword expects a real. Default unit: [angstrom], default value: 6.3501265030800003E+00 angstrom
TYPE
TYPE GRIMME
Type of potential.
This optional keyword expects a keyword. Default value: GRIMME
valid keywords: GRIMME
This keyword cites following reference: [Grimme2006]
PARAMETER_FILE_NAME
PARAMETER_FILE_NAME
Name of the parameter file, may include a path
This optional keyword expects a string. Default value: DISPERSION_PARAMETERS
SCALING
SCALING 0.2
XC Functional dependent scaling parameter, if set to zero CP2K attempts to guess the xc functional that is in use and sets the associated scaling parameter.
This optional keyword expects a real. Default value: 0.0000000000000000E+00
EXP_PRE
EXP_PRE 20.
Prefactor in exponential damping factor (Grimme potential)
This optional keyword expects a real. Default value: 2.0000000000000000E+01
ATOMPARM
ATOMPARM
Specifies parameters for atom types (in atomic units). If not provided default parameters are used (GRIMME).
This optional keyword expects a list of words, and may repeat


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